propan-2-yl 3-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H32N4O6S — CID 58415015

IUPACpropan-2-yl 3-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1nc(S(=O)(=O)C2CC2)ccc1Oc1ncnc(OC2CC3CCC(C2)N3C(=O)OC(C)C)c1C
InChIInChI=1S/C25H32N4O6S/c1-14(2)33-25(30)29-17-5-6-18(29)12-19(11-17)34-23-15(3)24(27-13-26-23)35-21-9-10-22(28-16(21)4)36(31,32)20-7-8-20/h9-10,13-14,17-20H,5-8,11-12H2,1-4H3
InChIKeyDDRQWLCQHHHFOY-UHFFFAOYSA-N
MW516.62 g/mol
LogP4.14
Rot. Bonds7

About propan-2-yl 3-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

propan-2-yl 3-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58415015) has the molecular formula C25H32N4O6S and a molecular weight of 516.62 g/mol. Its IUPAC name is propan-2-yl 3-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58415015
Molecular FormulaC25H32N4O6S
Molecular Weight516.62 g/mol
Exact Mass516.20
IUPAC Namepropan-2-yl 3-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1nc(S(=O)(=O)C2CC2)ccc1Oc1ncnc(OC2CC3CCC(C2)N3C(=O)OC(C)C)c1C
InChIInChI=1S/C25H32N4O6S/c1-14(2)33-25(30)29-17-5-6-18(29)12-19(11-17)34-23-15(3)24(27-13-26-23)35-21-9-10-22(28-16(21)4)36(31,32)20-7-8-20/h9-10,13-14,17-20H,5-8,11-12H2,1-4H3
InChIKeyDDRQWLCQHHHFOY-UHFFFAOYSA-N
XLogP4.14
TPSA120.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 3-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of propan-2-yl 3-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58415015) is propan-2-yl 3-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for propan-2-yl 3-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for propan-2-yl 3-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1nc(S(=O)(=O)C2CC2)ccc1Oc1ncnc(OC2CC3CCC(C2)N3C(=O)OC(C)C)c1C.
What is the InChIKey of propan-2-yl 3-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DDRQWLCQHHHFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O6S/c1-14(2)33-25(30)29-17-5-6-18(29)12-19(11-17)34-23-15(3)24(27-13-26-23)35-21-9-10-22(28-16(21)4)36(31,32)20-7-8-20/h9-10,13-14,17-20H,5-8,11-12H2,1-4H3.
What are the key properties of propan-2-yl 3-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
propan-2-yl 3-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 516.62 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[6-[(6-cyclopropylsulfonyl-2-methyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58415015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).